Lubos Mitas

Bio

Professor Mitas joined the NC State Department of Physics after spending several years as a theorist at the National Center for Supercomputing Applications, University of Illinois. He is a member of the Center for High Performance Simulation specializing in computational and theoretical approaches for nanoscience/materials, biomolecular and quantum systems. His work includes many-body computational methods such as quantum Monte Carlo simulations of electronic structures. He is known for pioneering high-accuracy calculations of atoms, molecules, clusters and solids, analysis of many body nodes of fermion states and applications of pairing wave functions to electronic structures. He has also been co-developer of multi- dimensional spatial interpolation and landscape processes methods for modeling, visualization and simulations of geospatial processes.

Publications

• Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases , PHYSICAL REVIEW B (2021)
• Accurate Atomic Correlation and Total Energies for Correlation Consistent Effective Core Potentials , JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
• Binding and excitations in SixHy molecular systems using quantum Monte Carlo , JOURNAL OF CHEMICAL PHYSICS (2020)
• Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods , JOURNAL OF CHEMICAL PHYSICS (2020)
• Many-body electronic structure of LaScO3 by real-space quantum Monte Carlo , PHYSICAL REVIEW B (2020)
• QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo , JOURNAL OF CHEMICAL PHYSICS (2020)
• A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions , JOURNAL OF CHEMICAL PHYSICS (2019)
• A quantum Monte Carlo study of the molybdenum dimer (Mo-2) , COMPUTATIONAL AND THEORETICAL CHEMISTRY (2019)
• Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene , PHYSICAL REVIEW X (2019)
• Projector quantum Monte Carlo with averaged vs explicit spin-orbit effects: Applications to tungsten molecular systems , JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2019)

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Groups

• Faculty